Comprehensive Structural, Electronic, and Biological Characterization of fac-[Re(CO)3(5,6-epoxy-5,6-dihydro-1,10-phenanthroline)Br]: X-Ray, Aromaticity, Electrochemistry, and HeLa Cell Viability

Vista sencilla de ítem
dc.contributor.authorCarreño, Alexander
dc.contributor.authorArtigas, Vania
dc.contributor.authorAncede-Gallardo, Evys
dc.contributor.authorMorales-Guevara, Rosaly
dc.contributor.authorLeyva-Parra, Luis
dc.contributor.authorLuis Leyva-Parra
dc.contributor.authorMartí, Angel A.
dc.contributor.authorVidela, Camila
dc.contributor.authorOtero, María Carolina
dc.contributor.authorGacitúa, Manuel
dc.coverage.spatialSwitzerland
dc.date.accessioned2025-12-23T14:37:09Z
dc.date.available2025-12-23T14:37:09Z
dc.date.issued2025-12-21
dc.description.abstractThe rhenium(I) tricarbonyl complex fac-[Re(CO)3(5,6-epoxy-5,6-dihydro-1,10-phenanthroline)Br] (ReL) has previously demonstrated promising luminescent properties, enabling its direct application as a probe for walled cells such as Candida albicans and Salmonella enterica. In this new study, we present a significantly expanded and comprehensive characterization of ReL, incorporating a wide range of experimental and computational techniques not previously reported. These include variable-temperature 1H and 13C NMR spectroscopy, CH-COSY, single-crystal X-ray diffraction, Hirshfeld surface analysis, DFT calculations, Fukui functions, non-covalent interaction (NCI) indices, and electrochemical profiling. Structural analysis confirmed a pseudo-octahedral geometry with the bromide ligand positioned cis to the epoxy group. NMR data revealed the coexistence of cis and trans isomers in solution, with the trans form being slightly more stable. DFT calculations and aromaticity descriptors indicated minimal electronic differences between isomers, supporting their unified treatment in subsequent analyses. Electrochemical studies revealed two oxidation and two reduction events, consistent with ECE and EEC mechanisms, including a Re(I) → Re(0) transition at −1.50 V vs. SCE. Theoretical redox potentials showed strong agreement with experimental data. Biological assays revealed a dose-dependent cytotoxic effect on HeLa cells, contrasting with previously reported low toxicity in microbial systems. These findings, combined with ReL’s luminescent and antimicrobial properties, underscore its multifunctional nature and highlight its potential as a bioactive and imaging agent for advanced therapeutic and microbiological applications.
dc.identifier.citationInorganics, Vol. 14, N° 1 (2026) p. 1-27
dc.identifier.doihttps://doi.org/10.3390/inorganics14010003
dc.identifier.issn2304-6740
dc.identifier.orcidhttps://orcid.org/0000-0002-1147-619X
dc.identifier.urihttps://hdl.handle.net/20.500.12254/7421
dc.language.isoen
dc.publisherMPDI
dc.rightsAtribución-NoComercial-CompartirIgual 3.0 Chile (CC BY-NC-SA 3.0 CL)
dc.rights.urihttp://creativecommons.org/licenses/by-nc-sa/3.0/cl/
dc.subjectRhenium tricarbonyl
dc.subjectFukui
dc.subjectNCI
dc.subjectAromaticity
dc.subjectCyclic voltammetry
dc.subjectX-ray
dc.subjectHirshfeld surface
dc.subjectHeLa
dc.titleComprehensive Structural, Electronic, and Biological Characterization of fac-[Re(CO)3(5,6-epoxy-5,6-dihydro-1,10-phenanthroline)Br]: X-Ray, Aromaticity, Electrochemistry, and HeLa Cell Viability
dc.typeArticle
Archivos
Bloque original
Mostrando 1 - 1 de 1
Miniatura
Nombre:
inorganics-14-00003.pdf
Tamaño:
5.31 MB
Formato:
Adobe Portable Document Format
Descargar
Bloque de licencias
Mostrando 1 - 1 de 1
No hay miniatura disponible
Nombre:
license.txt
Tamaño:
347 B
Formato:
Item-specific license agreed upon to submission
Descripción:
Descargar
Colecciones
Artículos de Revistas